N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide

C22H30N2O2 — CID 143859696

IUPACN-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide
SMILESC=C/C=C(\C=C/C)C(=O)N(CC)CCCN(CC)C(=O)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-5-13-19(14-6-2)21(25)23(7-3)17-12-18-24(8-4)22(26)20-15-10-9-11-16-20/h5-6,9-11,13-16H,1,7-8,12,17-18H2,2-4H3/b14-6-,19-13+
InChIKeyIAXGJXLGQOBLON-SJZOFLIZSA-N
MW354.49 g/mol
LogP4.08
Rot. Bonds10

About N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide

N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide (PubChem CID 143859696) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide
PubChem CID143859696
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC NameN-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide
SMILESC=C/C=C(\C=C/C)C(=O)N(CC)CCCN(CC)C(=O)c1ccccc1
InChIInChI=1S/C22H30N2O2/c1-5-13-19(14-6-2)21(25)23(7-3)17-12-18-24(8-4)22(26)20-15-10-9-11-16-20/h5-6,9-11,13-16H,1,7-8,12,17-18H2,2-4H3/b14-6-,19-13+
InChIKeyIAXGJXLGQOBLON-SJZOFLIZSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide?
The IUPAC name of N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide (CID 143859696) is N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide.
What is the SMILES notation for N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide?
The canonical SMILES for N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide is C=C/C=C(\C=C/C)C(=O)N(CC)CCCN(CC)C(=O)c1ccccc1.
What is the InChIKey of N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide?
The InChIKey is IAXGJXLGQOBLON-SJZOFLIZSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-5-13-19(14-6-2)21(25)23(7-3)17-12-18-24(8-4)22(26)20-15-10-9-11-16-20/h5-6,9-11,13-16H,1,7-8,12,17-18H2,2-4H3/b14-6-,19-13+.
What are the key properties of N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide?
N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide has a molecular weight of 354.49 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide is sourced from PubChem (CID 143859696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).